Skip to content

Issues: Amber-MD/cpptraj

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

65 Open 335 Closed
65 Open 335 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

vector definition
#1089 opened Jun 28, 2024 by H-EKE
1
lDDT measure
#1084 opened May 28, 2024 by rodrigogalindo
K-means++ Style initialization
#1078 opened May 2, 2024 by drroe
@drroe
Problems on ARM systems bug
#1070 opened Mar 15, 2024 by drroe
@drroe
Adding Clustering via Extended Similarity Metrics Feature Request Request for new features/functionality.
#1049 opened Sep 13, 2023 by drroe
5
Distribution of the tetrahedral order parameter Q for TIP4P/2005
#1044 opened Aug 16, 2023 by Saqlain5565
Local structure index of water (LSI) code issue
#1043 opened Aug 3, 2023 by Saqlain5565
3
NAStruct feature request: output axes info for bases and basepairs enhancement New keywords New keywords for existing commands.
#1036 opened Jul 8, 2023 by tcbishop
@drroe
8
GIST Should have the option to write binary files Feature Request Request for new features/functionality.
#1024 opened Apr 6, 2023 by drroe
@drroe
new macos issue
#1020 opened Mar 10, 2023 by hainm
6
Feature request:SPLIT PDB files per frame using trajout command
#1011 opened Jan 19, 2023 by ghost
1
NetCDF4/HDF5 issues to be addressed
#1000 opened Nov 17, 2022 by drroe
3 tasks
@drroe
Is reference to bulk water energetics done automatically in CPPTRAJ GIST?
#998 opened Nov 16, 2022 by noahharrison64
3
To undergo GIST analysis can I fit my protein to a reference structure rather than apply strong position restraints? question
#991 opened Sep 21, 2022 by noahharrison64
3
requesting utility enhancement--calculate volume of a binding site
#977 opened Jun 27, 2022 by ghost
Checking NetCDF: Checking for bundled NetCDF: Should CPPTRAJ attempt to build its own netcdf? {y|n}: n
#976 opened Jun 24, 2022 by hainm
1
Create tutorials for GIST help wanted
#971 opened Jun 7, 2022 by drroe
1
add a "range360" keyword to phipsi analysis of Amber20
#925 opened Dec 2, 2021 by qfyu
Allow vectormath to correct for vectors that may point in the opposite direction enhancement
#921 opened Nov 1, 2021 by drroe
@drroe
Implement more frame selection schemes for 'trajin' Feature Request Request for new features/functionality.
#918 opened Oct 2, 2021 by drroe
@drroe
All commands using RMS best-fit should warn if fewer than 3 atoms selected
#906 opened Jul 15, 2021 by drroe
purewater keyword in SPAM
#875 opened Jan 29, 2021 by DDGmichigan
Change "DataSet already present" message from Warning to Error
#850 opened Oct 12, 2020 by hainm
1
GIST: reference to bulk and column names
#849 opened Sep 30, 2020 by halx
6
Interaction entropy
#833 opened Aug 15, 2020 by hbaldoni
ProTip! Exclude everything labeled bug with -label:bug.